CAS 57709-61-2 1,10-phenanthroline-2,9-dicarboxylic Acid (HCID 7567134)

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Basic information

CAS: 57709-61-2
Standard SMILES: O=C(O)c1ccc2ccc3ccc(C(=O)O)nc3c2n1
InChIKey: FXSVCROWUPWXBP-UHFFFAOYSA-N
Molecular formula: C14H8N2O4
Average molar mass: 268.22 g/mol
Monoisotopic mass: 268.04840674

Overview

structure in first source

Names & identifiers

Preferred name: 1,10-phenanthroline-2,9-dicarboxylic Acid
IUPAC: 1,10-phenanthroline-2,9-dicarboxylic acid
English name: 1,10-PHENANTHROLINE-2,9-DICARBOXYLIC ACID
Molecular formula: C14H8N2O4
Molecular weight: 268.22

Names & synonyms

1,10-phenanthroline-2,9-dicarboxylic Acid57709-61-2DTXSID70428797RefChem:71164DTXCID90379631MFCD002096701,10-Phenanthroline-2,9-dicarboxylicacidAKOS015899798CS-W004587DS-6620SY109340[1,10]phenanthroline-2,9-dicarboxylic acid

Show more names

DK75072,9-dicarboxylic acid1,10-PHENTHROLINE-2,9-DICARBOXYLIC ACID1,10-Phenanthroline-2,9-dicarboxylic acid hydrate1,10-PHENANTHROLINE-2,9-DICARBOXYLIC ACID HYDRATE, 98%1,10-PHENANTHROLINE-2,9-DICARBOXYLIC ACID ISO 9001：2015 REACH

2,9-dicarboxy-1,10-phenanthrolineYSWG1931,10-phenanthrolFT-0711298A846125SCHEMBL10887812,9-Dicarboxylicacid-1,10-phenanthrolineDB-050438

Database identifiers

CAS: 57709-61-2
PubChem CID: 7567134
DTXSID: DTXSID70428797

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 100 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 376

Physicochemical properties

Melting point: 239 °C · 239 °C(Solv: methanol (67-56-1))
Boiling point: 563.1 · 563.1±45.0 °C(Predicted)
Density: 1.585 · 1.585±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.61 · 0.61±0.30(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)
InChIKey: FXSVCROWUPWXBP-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C3C=2N=C(C(O)=O)C=C3)C=CC=1C(O)=O
CAS DataBase Reference: 57709 · 57709-61-2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Risk Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313